6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 622728
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)c1ncc(C(=O)NCc2onc(c2)CCC)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H26N4O3/c1-2-3-14-8-18(27-23-14)12-22-20(26)13-4-7-19(21-11-13)24-15-5-6-16(24)10-17(25)9-15/h4,7-8,11,15-17,25H,2-3,5-6,9-10,12H2,1H3,(H,22,26)/t15-,16+,17+
• InChIKey: JLHJRSXGNCTNRR-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.209573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.58419
• LogD (pH = 7.4): 1.6602092
• Log P: 1.6612767
• 摩尔折射率: 102.9755 cm^3
• 极化性: 38.354362 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6